5-[2-(3,4-dichlorophenyl)ethylamino]-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-2-one

C21H26Cl2N2O — CID 10000640

IUPAC5-[2-(3,4-dichlorophenyl)ethylamino]-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC(C)Cn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIInChI=1S/C21H26Cl2N2O/c1-14(2)13-25-20-5-3-4-19(16(20)7-9-21(25)26)24-11-10-15-6-8-17(22)18(23)12-15/h6-9,12,14,19,24H,3-5,10-11,13H2,1-2H3
InChIKeyDNZVAPMJTVJNQJ-UHFFFAOYSA-N
MW393.36 g/mol
LogP5.02
Rot. Bonds6

About 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-2-one

5-[2-(3,4-dichlorophenyl)ethylamino]-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 10000640) has the molecular formula C21H26Cl2N2O and a molecular weight of 393.36 g/mol. Its IUPAC name is 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name5-[2-(3,4-dichlorophenyl)ethylamino]-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID10000640
Molecular FormulaC21H26Cl2N2O
Molecular Weight393.36 g/mol
Exact Mass392.14
IUPAC Name5-[2-(3,4-dichlorophenyl)ethylamino]-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC(C)Cn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIInChI=1S/C21H26Cl2N2O/c1-14(2)13-25-20-5-3-4-19(16(20)7-9-21(25)26)24-11-10-15-6-8-17(22)18(23)12-15/h6-9,12,14,19,24H,3-5,10-11,13H2,1-2H3
InChIKeyDNZVAPMJTVJNQJ-UHFFFAOYSA-N
XLogP5.02
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.36
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-2-one (CID 10000640) is 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-2-one is CC(C)Cn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2.
What is the InChIKey of 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is DNZVAPMJTVJNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O/c1-14(2)13-25-20-5-3-4-19(16(20)7-9-21(25)26)24-11-10-15-6-8-17(22)18(23)12-15/h6-9,12,14,19,24H,3-5,10-11,13H2,1-2H3.
What are the key properties of 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-2-one?
5-[2-(3,4-dichlorophenyl)ethylamino]-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 393.36 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(2-methylpropyl)-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 10000640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).